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Chemical structure of D77

GC33982

D77

Also known as 4-[[5-bromo-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid

D77 is anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75· D77 inhibits HIV-1(IIIB) replication by EC50 value of 23·8 μg/ml in MT-4 cell (5·03 μg/ml for C8166 cells)

ChemicalCAS497836-10-9MW596.45FormulaC28H22BrNO7S
CAS number
497836-10-9
Molecular weight
596.45
Formula
C28H22BrNO7S
Solubility
Soluble in DMSO
InChIKey
UZYMVECXXFVCGS-MXAYSNPKSA-N
Catalogue number
GC33982
Brand
GLPBIO
Computed properties PubChem CID 6007633 · XLogP 5.8 · TPSA 136 Ų · H-bond donors 1
XLogP
5.8
TPSA
136 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
10
Heavy atoms
38

SMILES CCOC1=C(C=C(C(=C1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)C3=CC=CC=C3)Br)OCC4=CC=C(C=C4)C(=O)O

Computed descriptors from PubChem (CID 6007633), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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